3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid

C22H19ClFN3O6 — CID 71073944

IUPAC3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C22H19ClFN3O6/c23-14-7-6-13(15(24)9-14)11-27-18(21(30)31)10-17(26-27)20(29)25-16(19(28)22(32)33)8-12-4-2-1-3-5-12/h1-7,9-10,16,19,28H,8,11H2,(H,25,29)(H,30,31)(H,32,33)/t16-,19-/m1/s1
InChIKeyNYNOAVCMJCWKTQ-VQIMIIECSA-N
MW475.86 g/mol
LogP2.21
Rot. Bonds9

About 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid

3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71073944) has the molecular formula C22H19ClFN3O6 and a molecular weight of 475.86 g/mol. Its IUPAC name is 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID71073944
Molecular FormulaC22H19ClFN3O6
Molecular Weight475.86 g/mol
Exact Mass475.09
IUPAC Name3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C22H19ClFN3O6/c23-14-7-6-13(15(24)9-14)11-27-18(21(30)31)10-17(26-27)20(29)25-16(19(28)22(32)33)8-12-4-2-1-3-5-12/h1-7,9-10,16,19,28H,8,11H2,(H,25,29)(H,30,31)(H,32,33)/t16-,19-/m1/s1
InChIKeyNYNOAVCMJCWKTQ-VQIMIIECSA-N
XLogP2.21
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid (CID 71073944) is 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is NYNOAVCMJCWKTQ-VQIMIIECSA-N. The full InChI is InChI=1S/C22H19ClFN3O6/c23-14-7-6-13(15(24)9-14)11-27-18(21(30)31)10-17(26-27)20(29)25-16(19(28)22(32)33)8-12-4-2-1-3-5-12/h1-7,9-10,16,19,28H,8,11H2,(H,25,29)(H,30,31)(H,32,33)/t16-,19-/m1/s1.
What are the key properties of 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 475.86 g/mol, XLogP of 2.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71073944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).